6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one

C24H28Cl2N6O3 — CID 146364423

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one (PubChem CID 146364423) has the molecular formula C24H28Cl2N6O3 and a molecular weight of 519.43 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one
• PubChem CID: 146364423
• Molecular Formula: C24H28Cl2N6O3
• Molecular Weight: 519.43 g/mol
• Exact Mass: 518.16
• IUPAC Name: 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one
• SMILES: Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl
• InChI: InChI=1S/C24H28Cl2N6O3/c1-14-23(27)24(13-34-14)7-10-31(11-8-24)18-12-20(33)32(15(2)28-18)16-4-5-17(22(26)21(16)25)35-19-6-9-30(3)29-19/h4-6,9,12,14,23H,7-8,10-11,13,27H2,1-3H3/t14-,23+/m0/s1
• InChIKey: JHBFIMHGKSCWEA-LFVRLGFBSA-N
• XLogP: 3.71
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?

The IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one (CID 146364423) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one.

What is the SMILES notation for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?

The canonical SMILES for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl.

What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?

The InChIKey is JHBFIMHGKSCWEA-LFVRLGFBSA-N. The full InChI is InChI=1S/C24H28Cl2N6O3/c1-14-23(27)24(13-34-14)7-10-31(11-8-24)18-12-20(33)32(15(2)28-18)16-4-5-17(22(26)21(16)25)35-19-6-9-30(3)29-19/h4-6,9,12,14,23H,7-8,10-11,13,27H2,1-3H3/t14-,23+/m0/s1.

What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one has a molecular weight of 519.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 146364423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).